Mrv1652305172314072D
26 29 0 0 0 0 999 V2000
3.8037 3.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 2.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5181 2.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5181 1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0892 2.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0892 1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5470 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7305 -0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5189 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1237 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9120 -0.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9401 0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1517 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2162 -1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3912 -1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8768 -0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0884 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4837 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6953 -0.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6673 0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4556 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6392 1.3395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0344 1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0604 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
2 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
23 26 2 0 0 0 0
18 26 1 0 0 0 0
8 26 1 0 0 0 0
M END
> <DATABASE_ID>
NP0331633
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=C2C(C3=CC=C(O)C=C3)C3=C(CCC2=CC(O)=C1)C=C(O)C=C3
> <INCHI_IDENTIFIER>
InChI=1S/C22H20O4/c1-26-20-12-18(25)11-15-3-2-14-10-17(24)8-9-19(14)21(22(15)20)13-4-6-16(23)7-5-13/h4-12,21,23-25H,2-3H2,1H3
> <INCHI_KEY>
FUEYESNXMOICOM-UHFFFAOYSA-N
> <FORMULA>
C22H20O4
> <MOLECULAR_WEIGHT>
348.398
> <EXACT_MASS>
348.136159124
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
37.37752673115797
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-4-methoxytricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-6,13-diol
> <JCHEM_LOGP>
4.980612557333334
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.890139873124513
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.368232326221202
> <JCHEM_PKA_STRONGEST_BASIC>
-4.845699283670028
> <JCHEM_POLAR_SURFACE_AREA>
69.92
> <JCHEM_REFRACTIVITY>
101.12489999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)-4-methoxytricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-6,13-diol
> <JCHEM_VEBER_RULE>
0
$$$$